REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hvl_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.844 121.655 119.800 0.018 0.000 2.340 2 Q HA 0.303 nan 4.340 nan 0.000 0.259 2 Q C -0.607 175.405 176.000 0.019 0.000 0.964 2 Q CA -0.215 55.597 55.803 0.015 0.000 0.900 2 Q CB 0.715 29.467 28.738 0.023 0.000 1.228 2 Q HN 0.149 8.434 8.270 0.025 0.000 0.449 3 I N 5.532 126.107 120.570 0.008 0.000 2.315 3 I HA 0.092 nan 4.170 nan 0.000 0.291 3 I C -0.086 176.029 176.117 -0.003 0.000 1.006 3 I CA -0.371 60.935 61.300 0.011 0.000 1.265 3 I CB 0.121 38.121 38.000 0.001 0.000 1.387 3 I HN 0.246 8.456 8.210 -0.001 0.000 0.475 4 T N 3.839 118.404 114.554 0.018 0.000 2.882 4 T HA 0.189 nan 4.350 nan 0.000 0.287 4 T C 0.306 174.959 174.700 -0.080 0.000 1.014 4 T CA -0.774 61.303 62.100 -0.038 0.000 1.049 4 T CB 1.217 70.120 68.868 0.057 0.000 1.001 4 T HN 0.150 8.421 8.240 0.053 0.000 0.525 5 L N -0.273 120.800 121.223 -0.251 0.000 2.741 5 L HA 0.389 nan 4.340 nan 0.000 0.237 5 L C 0.721 177.480 176.870 -0.186 0.000 1.178 5 L CA 0.073 54.789 54.840 -0.206 0.000 0.973 5 L CB -0.515 41.408 42.059 -0.226 0.000 1.255 5 L HN 0.257 8.247 8.230 -0.401 0.000 0.498 6 W N -0.605 120.690 121.300 -0.009 0.000 2.363 6 W HA -0.283 nan 4.660 nan 0.000 0.296 6 W C 0.654 177.167 176.519 -0.010 0.000 1.212 6 W CA 0.980 58.319 57.345 -0.010 0.000 1.260 6 W CB -0.028 29.428 29.460 -0.007 0.000 1.131 6 W HN -0.268 7.715 8.180 -0.221 0.065 0.530 7 Q N -1.451 118.496 119.800 0.246 0.000 2.306 7 Q HA 0.230 nan 4.340 nan 0.000 0.269 7 Q C -0.953 175.086 176.000 0.066 0.000 1.053 7 Q CA -1.192 54.690 55.803 0.131 0.000 0.879 7 Q CB 1.671 30.479 28.738 0.116 0.000 1.344 7 Q HN -0.670 7.751 8.270 0.263 0.007 0.464 8 R N 1.217 121.743 120.500 0.043 0.000 2.538 8 R HA 0.005 nan 4.340 nan 0.000 0.282 8 R C -1.406 174.905 176.300 0.018 0.000 1.009 8 R CA -1.011 55.100 56.100 0.020 0.000 1.063 8 R CB -0.681 29.627 30.300 0.013 0.000 0.945 8 R HN 0.283 8.580 8.270 0.046 0.000 0.414 9 P HA 0.079 nan 4.420 nan 0.000 0.237 9 P C -1.902 175.401 177.300 0.004 0.000 1.788 9 P CA -0.397 62.705 63.100 0.004 0.000 1.061 9 P CB -1.129 30.566 31.700 -0.009 0.000 1.967 10 L N 2.464 123.693 121.223 0.010 0.000 2.290 10 L HA 0.544 nan 4.340 nan 0.000 0.284 10 L C -0.110 176.766 176.870 0.011 0.000 1.078 10 L CA -0.272 54.573 54.840 0.009 0.000 0.815 10 L CB 0.195 42.260 42.059 0.010 0.000 1.162 10 L HN -0.133 8.045 8.230 0.017 0.062 0.435 11 V N -0.182 119.737 119.914 0.008 0.000 3.126 11 V HA 0.580 nan 4.120 nan 0.000 0.314 11 V C -0.840 175.260 176.094 0.011 0.000 1.138 11 V CA -3.020 59.286 62.300 0.011 0.000 1.034 11 V CB 3.572 35.401 31.823 0.011 0.000 1.075 11 V HN 0.742 8.830 8.190 0.005 0.105 0.442 12 T N 3.852 118.415 114.554 0.015 0.000 2.794 12 T HA 0.550 nan 4.350 nan 0.000 0.296 12 T C -0.552 174.157 174.700 0.016 0.000 0.949 12 T CA 1.083 63.191 62.100 0.013 0.000 1.101 12 T CB -0.894 67.982 68.868 0.014 0.000 0.905 12 T HN 0.422 8.673 8.240 0.018 0.000 0.516 13 I N 0.976 121.553 120.570 0.011 0.000 2.562 13 I HA 0.905 nan 4.170 nan 0.000 0.301 13 I C -1.826 174.295 176.117 0.007 0.000 1.003 13 I CA -2.384 58.923 61.300 0.012 0.000 1.127 13 I CB 2.330 40.334 38.000 0.008 0.000 1.304 13 I HN 0.999 9.097 8.210 0.007 0.116 0.446 14 K N 3.426 123.832 120.400 0.009 0.000 2.235 14 K HA 0.718 nan 4.320 nan 0.000 0.266 14 K C -1.779 174.819 176.600 -0.004 0.000 0.980 14 K CA -0.916 55.372 56.287 0.001 0.000 0.849 14 K CB 1.456 33.957 32.500 0.002 0.000 1.098 14 K HN 0.507 8.656 8.250 0.015 0.110 0.445 15 I N 3.987 124.549 120.570 -0.012 0.000 2.468 15 I HA 0.368 nan 4.170 nan 0.000 0.285 15 I C -0.872 175.227 176.117 -0.029 0.000 1.039 15 I CA -1.359 59.929 61.300 -0.021 0.000 1.074 15 I CB 2.088 40.071 38.000 -0.028 0.000 1.228 15 I HN 0.681 8.883 8.210 -0.012 0.000 0.436 16 G N 8.349 117.132 108.800 -0.029 0.000 2.295 16 G HA2 -0.372 nan 3.960 nan 0.000 0.287 16 G HA3 -0.372 nan 3.960 nan 0.000 0.287 16 G C 0.667 175.554 174.900 -0.020 0.000 1.055 16 G CA 0.636 45.719 45.100 -0.029 0.000 0.922 16 G HN 0.998 9.274 8.290 -0.024 0.000 0.503 17 G N -2.427 106.365 108.800 -0.014 0.000 2.284 17 G HA2 -0.543 nan 3.960 nan 0.000 0.268 17 G HA3 -0.543 nan 3.960 nan 0.000 0.268 17 G C 0.000 174.894 174.900 -0.011 0.000 0.980 17 G CA 0.441 45.535 45.100 -0.011 0.000 0.631 17 G HN 0.376 8.659 8.290 -0.013 0.000 0.548 18 Q N 0.933 120.724 119.800 -0.015 0.000 2.313 18 Q HA -0.122 nan 4.340 nan 0.000 0.266 18 Q C -0.728 175.266 176.000 -0.010 0.000 0.989 18 Q CA -0.621 55.174 55.803 -0.013 0.000 0.890 18 Q CB 0.671 29.398 28.738 -0.018 0.000 1.200 18 Q HN -0.768 7.360 8.270 -0.019 0.131 0.396 19 L N 4.656 125.875 121.223 -0.007 0.000 2.380 19 L HA 0.217 nan 4.340 nan 0.000 0.273 19 L C -0.342 176.525 176.870 -0.005 0.000 1.138 19 L CA 0.841 55.678 54.840 -0.004 0.000 0.832 19 L CB 0.222 42.281 42.059 -0.001 0.000 1.124 19 L HN 0.319 8.545 8.230 -0.007 0.000 0.454 20 K N 2.438 122.835 120.400 -0.004 0.000 2.433 20 K HA 0.486 nan 4.320 nan 0.000 0.252 20 K C -2.148 174.452 176.600 -0.001 0.000 1.015 20 K CA -2.140 54.145 56.287 -0.004 0.000 0.860 20 K CB 4.208 36.703 32.500 -0.008 0.000 1.359 20 K HN 1.019 9.150 8.250 -0.002 0.118 0.452 21 E N -1.389 118.810 120.200 -0.001 0.000 2.212 21 E HA 0.787 nan 4.350 nan 0.000 0.270 21 E C -1.754 174.846 176.600 -0.000 0.000 0.956 21 E CA -1.673 54.727 56.400 0.001 0.000 0.825 21 E CB 2.421 32.123 29.700 0.003 0.000 1.167 21 E HN 0.251 8.610 8.360 -0.003 0.000 0.400 22 A N -0.125 122.695 122.820 0.001 0.000 2.587 22 A HA 0.661 nan 4.320 nan 0.000 0.293 22 A C -2.748 174.836 177.584 -0.001 0.000 1.087 22 A CA -1.118 50.919 52.037 -0.001 0.000 0.692 22 A CB 4.017 23.017 19.000 -0.001 0.000 1.291 22 A HN 0.969 9.013 8.150 0.003 0.108 0.407 23 L N 0.524 121.744 121.223 -0.004 0.000 2.264 23 L HA 0.678 nan 4.340 nan 0.000 0.289 23 L C -1.477 175.388 176.870 -0.008 0.000 1.044 23 L CA -1.582 53.255 54.840 -0.005 0.000 0.807 23 L CB 1.949 44.004 42.059 -0.008 0.000 1.192 23 L HN 0.841 8.949 8.230 -0.004 0.120 0.425 24 L N 7.460 128.677 121.223 -0.010 0.000 2.369 24 L HA 0.122 nan 4.340 nan 0.000 0.279 24 L C -0.895 175.965 176.870 -0.017 0.000 1.108 24 L CA 0.300 55.132 54.840 -0.014 0.000 0.852 24 L CB -0.558 41.490 42.059 -0.018 0.000 1.169 24 L HN 0.748 8.973 8.230 -0.008 0.000 0.452 25 D N 4.691 125.081 120.400 -0.016 0.000 2.440 25 D HA 0.286 nan 4.640 nan 0.000 0.252 25 D C 0.601 176.891 176.300 -0.017 0.000 1.180 25 D CA -1.090 52.899 54.000 -0.018 0.000 0.894 25 D CB 2.027 42.816 40.800 -0.017 0.000 1.111 25 D HN 0.442 8.804 8.370 -0.014 0.000 0.544 26 T N 1.009 115.552 114.554 -0.018 0.000 3.051 26 T HA 0.005 nan 4.350 nan 0.000 0.269 26 T C 0.793 175.485 174.700 -0.013 0.000 1.127 26 T CA 1.492 63.584 62.100 -0.013 0.000 1.107 26 T CB -0.366 68.496 68.868 -0.010 0.000 0.898 26 T HN 0.466 8.693 8.240 -0.020 0.000 0.517 27 G N 0.797 109.586 108.800 -0.019 0.000 2.880 27 G HA2 0.046 nan 3.960 nan 0.000 0.209 27 G HA3 0.046 nan 3.960 nan 0.000 0.209 27 G C -1.329 173.558 174.900 -0.021 0.000 1.157 27 G CA -0.349 44.739 45.100 -0.021 0.000 0.779 27 G HN -0.423 8.013 8.290 -0.021 -0.159 0.539 28 A N 0.478 123.287 122.820 -0.019 0.000 2.289 28 A HA 0.220 nan 4.320 nan 0.000 0.298 28 A C -0.386 177.192 177.584 -0.010 0.000 1.208 28 A CA -0.852 51.174 52.037 -0.018 0.000 0.845 28 A CB 1.038 20.029 19.000 -0.016 0.000 1.125 28 A HN -0.588 7.463 8.150 -0.017 0.090 0.517 29 D N 3.472 123.867 120.400 -0.008 0.000 2.183 29 D HA -0.203 nan 4.640 nan 0.000 0.203 29 D C -0.205 176.099 176.300 0.006 0.000 0.969 29 D CA 2.194 56.194 54.000 -0.000 0.000 0.842 29 D CB 0.223 41.025 40.800 0.004 0.000 0.957 29 D HN 0.574 8.936 8.370 -0.014 0.000 0.484 30 D N -4.010 116.393 120.400 0.006 0.000 2.299 30 D HA 0.222 nan 4.640 nan 0.000 0.243 30 D C -0.569 175.738 176.300 0.012 0.000 0.982 30 D CA -0.860 53.148 54.000 0.014 0.000 0.924 30 D CB 2.432 43.242 40.800 0.017 0.000 1.238 30 D HN -0.540 7.790 8.370 -0.001 0.039 0.484 31 T N 2.215 116.781 114.554 0.021 0.000 2.799 31 T HA 0.255 nan 4.350 nan 0.000 0.286 31 T C -1.118 173.597 174.700 0.025 0.000 0.973 31 T CA 0.086 62.197 62.100 0.020 0.000 1.035 31 T CB 0.928 69.810 68.868 0.023 0.000 0.932 31 T HN 0.419 8.676 8.240 0.028 0.000 0.469 32 V N 6.945 126.868 119.914 0.016 0.000 2.443 32 V HA 0.834 nan 4.120 nan 0.000 0.293 32 V C -1.666 174.435 176.094 0.011 0.000 1.021 32 V CA -0.536 61.774 62.300 0.016 0.000 0.848 32 V CB 1.407 33.234 31.823 0.006 0.000 0.998 32 V HN 0.609 8.805 8.190 0.009 0.000 0.424 33 L N 5.200 126.433 121.223 0.016 0.000 2.330 33 L HA 0.746 nan 4.340 nan 0.000 0.271 33 L C -0.615 176.254 176.870 -0.002 0.000 1.013 33 L CA -1.989 52.853 54.840 0.004 0.000 0.816 33 L CB 2.866 44.924 42.059 -0.001 0.000 1.287 33 L HN 1.213 9.347 8.230 0.029 0.113 0.435 34 E N 0.588 120.782 120.200 -0.009 0.000 2.459 34 E HA -0.253 nan 4.350 nan 0.000 0.264 34 E C -0.688 175.900 176.600 -0.019 0.000 1.055 34 E CA 0.271 56.663 56.400 -0.014 0.000 0.957 34 E CB 0.388 30.079 29.700 -0.015 0.000 0.952 34 E HN 0.405 9.211 8.360 -0.010 -0.452 0.448 35 E N 2.461 122.647 120.200 -0.022 0.000 2.558 35 E HA -0.291 nan 4.350 nan 0.000 0.255 35 E C -1.120 175.459 176.600 -0.036 0.000 0.968 35 E CA 1.005 57.386 56.400 -0.031 0.000 0.939 35 E CB 0.341 30.021 29.700 -0.034 0.000 0.921 35 E HN 0.065 8.413 8.360 -0.020 0.000 0.477 36 M N 2.011 121.585 119.600 -0.045 0.000 2.534 36 M HA 0.292 nan 4.480 nan 0.000 0.280 36 M C -2.049 174.208 176.300 -0.072 0.000 1.217 36 M CA -1.668 53.598 55.300 -0.057 0.000 0.893 36 M CB 3.793 36.353 32.600 -0.066 0.000 1.730 36 M HN -0.409 7.857 8.290 -0.039 0.000 0.483 37 S N 1.094 116.756 115.700 -0.065 0.000 2.434 37 S HA 0.380 nan 4.470 nan 0.000 0.318 37 S C -0.950 173.592 174.600 -0.097 0.000 1.062 37 S CA -0.588 57.577 58.200 -0.059 0.000 1.116 37 S CB -0.315 62.872 63.200 -0.020 0.000 0.977 37 S HN 0.356 8.634 8.310 -0.053 0.000 0.480 38 L N 5.321 126.421 121.223 -0.205 0.000 2.375 38 L HA 0.453 nan 4.340 nan 0.000 0.271 38 L C -0.977 175.819 176.870 -0.123 0.000 1.107 38 L CA -2.666 52.002 54.840 -0.287 0.000 0.806 38 L CB 0.027 41.649 42.059 -0.729 0.000 1.146 38 L HN -0.028 8.060 8.230 -0.237 0.000 0.447 39 P HA 0.109 nan 4.420 nan 0.000 0.274 39 P C -0.576 176.790 177.300 0.109 0.000 1.237 39 P CA -0.212 62.919 63.100 0.051 0.000 0.793 39 P CB 0.555 32.272 31.700 0.029 0.000 0.977 40 G N -0.777 108.146 108.800 0.206 0.000 2.340 40 G HA2 -0.083 nan 3.960 nan 0.000 0.527 40 G HA3 -0.083 nan 3.960 nan 0.000 0.527 40 G C -1.641 173.467 174.900 0.347 0.000 1.381 40 G CA -0.642 44.622 45.100 0.273 0.000 1.001 40 G HN -0.135 8.270 8.290 0.190 0.000 0.626 41 R N 1.334 121.977 120.500 0.237 0.000 2.410 41 R HA 0.343 nan 4.340 nan 0.000 0.288 41 R C -0.489 175.853 176.300 0.069 0.000 1.051 41 R CA -0.695 55.469 56.100 0.106 0.000 1.021 41 R CB 0.628 30.930 30.300 0.003 0.000 1.032 41 R HN 0.167 8.564 8.270 0.213 0.000 0.481 42 W N -0.393 120.799 121.300 -0.181 0.000 2.902 42 W HA 0.477 nan 4.660 nan 0.000 0.346 42 W C -1.602 174.778 176.519 -0.231 0.000 1.139 42 W CA -2.339 54.764 57.345 -0.404 0.000 1.139 42 W CB 1.585 30.546 29.460 -0.831 0.000 1.439 42 W HN -0.042 7.834 8.180 -0.508 0.000 0.558 43 K N -0.299 120.123 120.400 0.038 0.000 2.259 43 K HA 0.549 nan 4.320 nan 0.000 0.252 43 K C -1.950 174.841 176.600 0.318 0.000 0.936 43 K CA -3.334 52.958 56.287 0.009 0.000 0.810 43 K CB 1.118 33.609 32.500 -0.015 0.000 1.143 43 K HN 0.161 8.442 8.250 0.051 0.000 0.427 44 P HA 0.188 nan 4.420 nan 0.000 0.271 44 P C -1.337 176.056 177.300 0.155 0.000 1.216 44 P CA -0.262 63.042 63.100 0.340 0.000 0.776 44 P CB 0.458 32.336 31.700 0.296 0.000 0.881 45 K N 3.099 123.574 120.400 0.126 0.000 2.532 45 K HA 0.346 nan 4.320 nan 0.000 0.265 45 K C -1.854 174.803 176.600 0.094 0.000 0.948 45 K CA -1.035 55.307 56.287 0.092 0.000 0.842 45 K CB 4.496 37.045 32.500 0.081 0.000 1.392 45 K HN 0.848 9.076 8.250 0.125 0.098 0.436 46 M N 1.557 121.223 119.600 0.110 0.000 2.227 46 M HA 0.507 nan 4.480 nan 0.000 0.335 46 M C -0.659 175.791 176.300 0.250 0.000 1.053 46 M CA -0.749 54.656 55.300 0.176 0.000 0.973 46 M CB 1.933 34.632 32.600 0.164 0.000 1.623 46 M HN 0.301 8.649 8.290 0.097 0.000 0.434 47 I N -0.534 120.159 120.570 0.206 0.000 2.603 47 I HA 0.524 nan 4.170 nan 0.000 0.300 47 I C -1.784 174.248 176.117 -0.142 0.000 1.017 47 I CA -1.995 59.361 61.300 0.093 0.000 1.098 47 I CB 2.776 40.786 38.000 0.018 0.000 1.279 47 I HN 0.619 8.931 8.210 0.171 0.000 0.437 48 G N 1.272 109.784 108.800 -0.480 0.000 2.441 48 G HA2 0.731 nan 3.960 nan 0.000 0.334 48 G HA3 0.731 nan 3.960 nan 0.000 0.334 48 G C -1.291 173.298 174.900 -0.518 0.000 1.161 48 G CA -1.418 43.027 45.100 -1.092 0.000 0.935 48 G HN 0.142 8.275 8.290 -0.262 0.000 0.488 49 G N -1.085 107.437 108.800 -0.464 0.000 2.871 49 G HA2 0.442 nan 3.960 nan 0.000 0.282 49 G HA3 0.442 nan 3.960 nan 0.000 0.282 49 G C 0.807 175.597 174.900 -0.184 0.000 1.212 49 G CA -0.353 44.602 45.100 -0.243 0.000 0.812 49 G HN 0.245 8.080 8.290 -0.569 0.113 0.547 50 I N 0.476 120.979 120.570 -0.112 0.000 2.087 50 I HA -0.220 nan 4.170 nan 0.000 0.240 50 I C 1.479 177.560 176.117 -0.059 0.000 1.054 50 I CA 2.802 64.058 61.300 -0.073 0.000 1.311 50 I CB -0.387 37.583 38.000 -0.051 0.000 1.024 50 I HN 0.221 8.372 8.210 -0.099 0.000 0.402 51 G N -2.930 105.838 108.800 -0.054 0.000 3.523 51 G HA2 0.095 nan 3.960 nan 0.000 0.270 51 G HA3 0.095 nan 3.960 nan 0.000 0.270 51 G C -1.238 173.662 174.900 0.000 0.000 1.134 51 G CA -0.988 44.100 45.100 -0.021 0.000 0.825 51 G HN 0.027 8.278 8.290 -0.065 0.000 0.534 52 G N -0.165 108.612 108.800 -0.038 0.000 2.316 52 G HA2 -0.141 nan 3.960 nan 0.000 0.349 52 G HA3 -0.141 nan 3.960 nan 0.000 0.349 52 G C -2.593 172.238 174.900 -0.115 0.000 1.274 52 G CA -0.601 44.526 45.100 0.044 0.000 1.018 52 G HN -0.586 7.568 8.290 -0.103 0.074 0.486 53 F N 0.383 120.334 119.950 0.002 0.000 2.492 53 F HA 0.803 nan 4.527 nan 0.000 0.327 53 F C -0.090 175.711 175.800 0.002 0.000 1.079 53 F CA -1.211 56.791 58.000 0.003 0.000 0.967 53 F CB 2.666 41.668 39.000 0.005 0.000 1.169 53 F HN -0.003 8.551 8.300 0.424 0.000 0.472 54 I N -2.428 118.226 120.570 0.140 0.000 2.957 54 I HA 0.527 nan 4.170 nan 0.000 0.310 54 I C -1.660 174.521 176.117 0.107 0.000 1.063 54 I CA -2.056 59.304 61.300 0.100 0.000 1.033 54 I CB 3.439 41.463 38.000 0.040 0.000 1.230 54 I HN 1.032 9.292 8.210 0.084 0.000 0.447 55 K N 1.586 122.027 120.400 0.068 0.000 2.201 55 K HA 0.574 nan 4.320 nan 0.000 0.278 55 K C -0.473 176.138 176.600 0.019 0.000 1.027 55 K CA -0.273 56.045 56.287 0.053 0.000 0.909 55 K CB 0.329 32.852 32.500 0.039 0.000 1.062 55 K HN -0.007 8.276 8.250 0.054 0.000 0.465 56 V N -1.414 118.513 119.914 0.022 0.000 3.102 56 V HA 0.645 nan 4.120 nan 0.000 0.312 56 V C -1.701 174.370 176.094 -0.038 0.000 1.135 56 V CA -3.090 59.203 62.300 -0.012 0.000 1.022 56 V CB 3.773 35.606 31.823 0.017 0.000 1.056 56 V HN 1.016 9.129 8.190 0.049 0.106 0.436 57 R N -1.111 119.319 120.500 -0.116 0.000 2.338 57 R HA 0.550 nan 4.340 nan 0.000 0.317 57 R C -1.541 174.697 176.300 -0.104 0.000 0.968 57 R CA -1.556 54.433 56.100 -0.185 0.000 0.849 57 R CB 1.919 31.826 30.300 -0.654 0.000 1.128 57 R HN 0.837 8.937 8.270 -0.097 0.112 0.448 58 Q N 5.056 124.831 119.800 -0.041 0.000 2.303 58 Q HA 0.425 nan 4.340 nan 0.000 0.257 58 Q C -1.314 174.603 176.000 -0.139 0.000 0.941 58 Q CA -0.895 54.898 55.803 -0.016 0.000 0.931 58 Q CB 2.101 30.863 28.738 0.041 0.000 1.215 58 Q HN 0.849 9.058 8.270 0.087 0.113 0.437 59 Y N 7.110 127.482 120.300 0.120 0.000 2.341 59 Y HA 0.315 nan 4.550 nan 0.000 0.337 59 Y C -1.327 174.616 175.900 0.073 0.000 1.014 59 Y CA -0.963 57.204 58.100 0.110 0.000 1.111 59 Y CB 1.916 40.429 38.460 0.087 0.000 1.194 59 Y HN 1.103 9.561 8.280 0.296 0.000 0.462 60 D N 2.832 123.358 120.400 0.209 0.000 2.277 60 D HA 0.146 nan 4.640 nan 0.000 0.250 60 D C -0.052 176.319 176.300 0.118 0.000 1.032 60 D CA -0.167 53.912 54.000 0.131 0.000 0.947 60 D CB 1.294 42.145 40.800 0.087 0.000 1.159 60 D HN 0.443 8.939 8.370 0.211 0.000 0.460 61 Q N -5.238 114.611 119.800 0.082 0.000 2.494 61 Q HA -0.388 nan 4.340 nan 0.000 0.266 61 Q C -0.540 175.493 176.000 0.056 0.000 1.053 61 Q CA 0.863 56.703 55.803 0.062 0.000 1.029 61 Q CB -1.561 27.211 28.738 0.056 0.000 1.423 61 Q HN 0.486 8.800 8.270 0.073 0.000 0.516 62 I N 0.223 120.829 120.570 0.061 0.000 2.441 62 I HA -0.059 nan 4.170 nan 0.000 0.287 62 I C -0.635 175.496 176.117 0.024 0.000 1.049 62 I CA -1.279 60.041 61.300 0.034 0.000 1.381 62 I CB -0.300 37.717 38.000 0.029 0.000 1.409 62 I HN 0.145 8.284 8.210 0.074 0.116 0.523 63 L N 8.058 129.289 121.223 0.013 0.000 2.281 63 L HA 0.484 nan 4.340 nan 0.000 0.285 63 L C -1.815 175.059 176.870 0.007 0.000 1.074 63 L CA -0.272 54.576 54.840 0.013 0.000 0.817 63 L CB 0.395 42.460 42.059 0.010 0.000 1.168 63 L HN 0.392 8.626 8.230 0.008 0.000 0.434 64 I N 5.472 126.051 120.570 0.014 0.000 2.740 64 I HA 0.494 nan 4.170 nan 0.000 0.303 64 I C -2.339 173.792 176.117 0.023 0.000 1.044 64 I CA -1.320 59.988 61.300 0.013 0.000 1.064 64 I CB 3.814 41.821 38.000 0.013 0.000 1.249 64 I HN 0.808 9.030 8.210 0.020 0.000 0.433 65 E N 4.018 124.232 120.200 0.023 0.000 2.199 65 E HA 0.692 nan 4.350 nan 0.000 0.265 65 E C -1.555 175.073 176.600 0.047 0.000 0.882 65 E CA -1.751 54.671 56.400 0.038 0.000 0.759 65 E CB 3.172 32.887 29.700 0.026 0.000 1.148 65 E HN 0.313 8.681 8.360 0.014 0.000 0.412 66 I N 5.995 126.609 120.570 0.074 0.000 2.382 66 I HA 0.278 nan 4.170 nan 0.000 0.285 66 I C -0.127 176.063 176.117 0.122 0.000 1.007 66 I CA -0.948 60.392 61.300 0.067 0.000 1.142 66 I CB 1.281 39.301 38.000 0.033 0.000 1.289 66 I HN 0.928 9.092 8.210 0.097 0.104 0.453 67 C N 10.684 130.042 119.300 0.096 0.000 3.744 67 C HA -0.338 nan 4.460 nan 0.000 0.290 67 C C 0.770 175.885 174.990 0.208 0.000 1.385 67 C CA 1.319 60.417 59.018 0.133 0.000 2.099 67 C CB -3.201 24.612 27.740 0.121 0.000 1.359 67 C HN 0.871 9.138 8.230 0.061 0.000 0.629 68 G N -1.744 107.117 108.800 0.100 0.000 2.189 68 G HA2 -0.441 nan 3.960 nan 0.000 0.267 68 G HA3 -0.441 nan 3.960 nan 0.000 0.267 68 G C -0.992 173.861 174.900 -0.079 0.000 0.975 68 G CA 0.361 45.462 45.100 0.002 0.000 0.644 68 G HN 0.513 8.847 8.290 0.074 0.000 0.537 69 H N 2.212 121.284 119.070 0.003 0.000 2.519 69 H HA 0.109 nan 4.556 nan 0.000 0.316 69 H C -0.908 174.422 175.328 0.003 0.000 1.065 69 H CA -0.891 55.160 56.048 0.003 0.000 1.264 69 H CB 1.197 30.961 29.762 0.004 0.000 1.413 69 H HN 0.150 8.390 8.280 0.315 0.229 0.465 70 K N 5.189 125.646 120.400 0.095 0.000 2.185 70 K HA 0.345 nan 4.320 nan 0.000 0.271 70 K C -1.304 175.335 176.600 0.065 0.000 1.013 70 K CA -0.122 56.203 56.287 0.063 0.000 0.943 70 K CB 0.956 33.474 32.500 0.030 0.000 0.998 70 K HN 0.449 8.731 8.250 0.052 0.000 0.468 71 A N 2.784 125.633 122.820 0.048 0.000 2.498 71 A HA 0.595 nan 4.320 nan 0.000 0.298 71 A C -2.344 175.259 177.584 0.030 0.000 1.075 71 A CA -1.245 50.816 52.037 0.039 0.000 0.714 71 A CB 3.898 22.919 19.000 0.035 0.000 1.299 71 A HN 0.997 9.172 8.150 0.042 0.000 0.407 72 I N 0.721 121.308 120.570 0.029 0.000 2.478 72 I HA 0.591 nan 4.170 nan 0.000 0.287 72 I C -0.779 175.356 176.117 0.032 0.000 1.042 72 I CA -1.040 60.277 61.300 0.029 0.000 1.067 72 I CB 2.637 40.653 38.000 0.027 0.000 1.233 72 I HN 0.596 9.239 8.210 0.029 -0.416 0.431 73 G N 6.223 115.045 108.800 0.037 0.000 2.428 73 G HA2 0.184 nan 3.960 nan 0.000 0.305 73 G HA3 0.184 nan 3.960 nan 0.000 0.305 73 G C -2.509 172.425 174.900 0.058 0.000 1.260 73 G CA 0.210 45.336 45.100 0.043 0.000 0.853 73 G HN 0.386 8.591 8.290 0.038 0.108 0.480 74 T N 2.648 117.238 114.554 0.059 0.000 2.869 74 T HA 0.346 nan 4.350 nan 0.000 0.295 74 T C -0.990 173.759 174.700 0.083 0.000 0.987 74 T CA 1.235 63.383 62.100 0.080 0.000 1.109 74 T CB 0.322 69.231 68.868 0.068 0.000 0.932 74 T HN 0.164 8.433 8.240 0.048 0.000 0.518 75 V N 5.987 125.974 119.914 0.121 0.000 2.656 75 V HA 0.706 nan 4.120 nan 0.000 0.307 75 V C -1.596 174.600 176.094 0.169 0.000 1.051 75 V CA -0.902 61.469 62.300 0.118 0.000 0.893 75 V CB 3.168 35.050 31.823 0.098 0.000 0.999 75 V HN 0.951 9.237 8.190 0.161 0.000 0.426 76 L N 5.516 126.808 121.223 0.116 0.000 2.309 76 L HA 0.788 nan 4.340 nan 0.000 0.282 76 L C -1.500 175.430 176.870 0.099 0.000 1.036 76 L CA -0.912 53.992 54.840 0.108 0.000 0.806 76 L CB 1.360 43.457 42.059 0.063 0.000 1.220 76 L HN 0.514 8.793 8.230 0.082 0.000 0.429 77 V N 2.188 122.167 119.914 0.109 0.000 2.540 77 V HA 0.800 nan 4.120 nan 0.000 0.302 77 V C -1.109 174.988 176.094 0.006 0.000 1.035 77 V CA -1.567 60.777 62.300 0.072 0.000 0.873 77 V CB 2.637 34.550 31.823 0.150 0.000 0.992 77 V HN 0.893 9.034 8.190 0.114 0.118 0.428 78 G N 3.847 112.643 108.800 -0.007 0.000 2.428 78 G HA2 0.435 nan 3.960 nan 0.000 0.304 78 G HA3 0.435 nan 3.960 nan 0.000 0.304 78 G C -3.184 171.704 174.900 -0.019 0.000 1.303 78 G CA 0.915 46.000 45.100 -0.025 0.000 0.825 78 G HN 0.513 8.803 8.290 0.000 0.000 0.484 79 P HA 0.063 nan 4.420 nan 0.000 0.246 79 P C -1.247 176.046 177.300 -0.010 0.000 1.686 79 P CA -0.733 62.358 63.100 -0.014 0.000 0.867 79 P CB -1.568 30.125 31.700 -0.012 0.000 1.733 80 T N 3.284 117.832 114.554 -0.010 0.000 2.916 80 T HA 0.149 nan 4.350 nan 0.000 0.303 80 T C 0.093 174.787 174.700 -0.011 0.000 1.025 80 T CA -2.347 59.746 62.100 -0.011 0.000 1.142 80 T CB 0.551 69.413 68.868 -0.010 0.000 0.947 80 T HN -0.340 7.784 8.240 -0.010 0.110 0.544 81 P HA 0.029 nan 4.420 nan 0.000 0.223 81 P C -1.337 175.957 177.300 -0.009 0.000 1.151 81 P CA 0.739 63.833 63.100 -0.009 0.000 0.787 81 P CB 0.348 32.042 31.700 -0.009 0.000 0.788 82 V N -0.273 119.635 119.914 -0.010 0.000 2.925 82 V HA 0.194 nan 4.120 nan 0.000 0.311 82 V C -2.298 173.791 176.094 -0.008 0.000 1.104 82 V CA -1.900 60.395 62.300 -0.008 0.000 0.954 82 V CB 3.235 35.053 31.823 -0.008 0.000 1.022 82 V HN -0.614 7.535 8.190 -0.011 0.035 0.427 83 N N 5.406 124.102 118.700 -0.007 0.000 2.470 83 N HA 0.403 nan 4.740 nan 0.000 0.268 83 N C -1.147 174.360 175.510 -0.005 0.000 1.136 83 N CA 0.891 53.938 53.050 -0.005 0.000 0.961 83 N CB 0.665 39.149 38.487 -0.005 0.000 1.067 83 N HN 0.399 8.775 8.380 -0.006 0.000 0.468 84 I N 5.134 125.701 120.570 -0.004 0.000 2.382 84 I HA 0.418 nan 4.170 nan 0.000 0.286 84 I C -1.151 174.964 176.117 -0.002 0.000 1.002 84 I CA -0.883 60.413 61.300 -0.006 0.000 1.135 84 I CB 2.094 40.089 38.000 -0.009 0.000 1.288 84 I HN 0.965 9.068 8.210 -0.002 0.106 0.448 85 I N 8.136 128.704 120.570 -0.004 0.000 2.312 85 I HA 0.329 nan 4.170 nan 0.000 0.291 85 I C -0.330 175.784 176.117 -0.005 0.000 1.031 85 I CA -2.601 58.697 61.300 -0.002 0.000 1.293 85 I CB -1.632 36.366 38.000 -0.003 0.000 1.403 85 I HN 0.887 8.981 8.210 -0.006 0.113 0.484 86 G N 5.250 114.049 108.800 -0.001 0.000 2.535 86 G HA2 0.501 nan 3.960 nan 0.000 0.303 86 G HA3 0.501 nan 3.960 nan 0.000 0.303 86 G C 0.369 175.268 174.900 -0.001 0.000 1.237 86 G CA -1.557 43.542 45.100 -0.002 0.000 0.986 86 G HN 0.099 8.392 8.290 0.004 0.000 0.494 87 R N 0.176 120.675 120.500 -0.002 0.000 2.120 87 R HA -0.478 nan 4.340 nan 0.000 0.234 87 R C 2.593 178.895 176.300 0.003 0.000 1.123 87 R CA 4.074 60.173 56.100 -0.001 0.000 0.975 87 R CB -0.170 30.130 30.300 -0.000 0.000 0.866 87 R HN 0.639 8.908 8.270 -0.003 0.000 0.446 88 N N -0.706 117.999 118.700 0.008 0.000 2.272 88 N HA -0.265 nan 4.740 nan 0.000 0.185 88 N C 1.186 176.703 175.510 0.013 0.000 1.014 88 N CA 2.856 55.913 53.050 0.012 0.000 0.870 88 N CB -0.685 37.813 38.487 0.019 0.000 0.975 88 N HN -0.445 7.920 8.380 0.008 0.020 0.433 89 L N -2.464 118.765 121.223 0.010 0.000 2.470 89 L HA 0.132 nan 4.340 nan 0.000 0.219 89 L C 1.408 178.277 176.870 -0.001 0.000 1.071 89 L CA 0.974 55.820 54.840 0.009 0.000 0.850 89 L CB 0.585 42.651 42.059 0.012 0.000 1.040 89 L HN -0.766 7.453 8.230 0.008 0.017 0.475 90 L N -0.351 120.867 121.223 -0.008 0.000 2.083 90 L HA -0.477 nan 4.340 nan 0.000 0.209 90 L C 1.947 178.804 176.870 -0.022 0.000 1.083 90 L CA 3.857 58.684 54.840 -0.021 0.000 0.752 90 L CB -0.644 41.403 42.059 -0.021 0.000 0.899 90 L HN 0.203 8.431 8.230 -0.005 0.000 0.433 91 T N -3.688 110.860 114.554 -0.010 0.000 2.720 91 T HA -0.368 nan 4.350 nan 0.000 0.268 91 T C 2.620 177.318 174.700 -0.003 0.000 1.037 91 T CA 3.599 65.695 62.100 -0.007 0.000 1.144 91 T CB -0.731 68.136 68.868 0.000 0.000 0.864 91 T HN -0.086 8.151 8.240 -0.006 0.000 0.444 92 Q N 1.547 121.349 119.800 0.003 0.000 2.226 92 Q HA -0.208 nan 4.340 nan 0.000 0.204 92 Q C 1.710 177.722 176.000 0.019 0.000 0.975 92 Q CA 2.532 58.343 55.803 0.014 0.000 0.866 92 Q CB -0.102 28.649 28.738 0.022 0.000 0.915 92 Q HN 0.106 8.379 8.270 0.004 0.000 0.440 93 I N -9.287 111.279 120.570 -0.007 0.000 3.735 93 I HA 0.030 nan 4.170 nan 0.000 0.310 93 I C 0.370 176.440 176.117 -0.079 0.000 1.270 93 I CA -0.413 60.862 61.300 -0.040 0.000 1.207 93 I CB -0.196 37.728 38.000 -0.126 0.000 1.013 93 I HN -0.765 7.345 8.210 -0.015 0.091 0.452 94 G N 0.227 109.005 108.800 -0.037 0.000 2.182 94 G HA2 -0.342 nan 3.960 nan 0.000 0.248 94 G HA3 -0.342 nan 3.960 nan 0.000 0.248 94 G C -0.498 174.373 174.900 -0.048 0.000 1.042 94 G CA 0.135 45.217 45.100 -0.029 0.000 0.775 94 G HN -0.461 7.616 8.290 -0.021 0.200 0.501 95 C N 0.927 120.194 119.300 -0.055 0.000 2.514 95 C HA 0.261 nan 4.460 nan 0.000 0.392 95 C C -0.082 174.889 174.990 -0.032 0.000 1.294 95 C CA 0.045 59.029 59.018 -0.057 0.000 1.957 95 C CB -0.074 27.628 27.740 -0.063 0.000 2.541 95 C HN -0.352 7.849 8.230 -0.049 0.000 0.569 96 T N 4.675 119.213 114.554 -0.026 0.000 2.916 96 T HA 0.202 nan 4.350 nan 0.000 0.292 96 T C -1.175 173.525 174.700 -0.000 0.000 1.055 96 T CA -1.248 60.843 62.100 -0.014 0.000 1.009 96 T CB 2.084 70.942 68.868 -0.018 0.000 1.118 96 T HN -0.014 8.207 8.240 -0.032 0.000 0.497 97 L N 1.951 123.185 121.223 0.018 0.000 2.275 97 L HA 0.214 nan 4.340 nan 0.000 0.288 97 L C -0.516 176.391 176.870 0.061 0.000 1.046 97 L CA -0.530 54.346 54.840 0.060 0.000 0.805 97 L CB 0.709 42.835 42.059 0.111 0.000 1.193 97 L HN 0.231 8.469 8.230 0.012 0.000 0.426 98 N N 3.891 122.645 118.700 0.089 0.000 2.352 98 N HA 0.377 nan 4.740 nan 0.000 0.291 98 N C -1.630 173.985 175.510 0.176 0.000 1.040 98 N CA -0.062 53.011 53.050 0.037 0.000 0.864 98 N CB 1.950 40.438 38.487 0.001 0.000 1.440 98 N HN 0.254 8.687 8.380 0.088 0.000 0.483 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 8.046 8.300 -0.423 0.000 0.574